REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ccc_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.770 176.094 -0.540 0.000 1.182 2 V CA 0.000 62.082 62.300 -0.363 0.000 1.235 2 V CB 0.000 31.711 31.823 -0.186 0.000 1.184 3 F N 2.523 122.407 119.950 -0.110 0.000 2.432 3 F HA 0.770 5.296 4.527 -0.001 0.000 0.329 3 F C 0.253 175.831 175.800 -0.369 0.000 1.076 3 F CA -0.484 57.366 58.000 -0.251 0.000 1.018 3 F CB 1.709 40.593 39.000 -0.193 0.000 1.201 3 F HN 0.409 nan 8.300 nan 0.000 0.489 4 K N 1.883 121.973 120.400 -0.517 0.000 2.375 4 K HA 0.550 4.868 4.320 -0.002 0.000 0.249 4 K C -1.480 174.721 176.600 -0.664 0.000 0.942 4 K CA -0.844 55.077 56.287 -0.611 0.000 0.806 4 K CB 1.700 33.705 32.500 -0.825 0.000 1.227 4 K HN 0.627 nan 8.250 nan 0.000 0.430 5 K N 1.903 122.139 120.400 -0.274 0.000 2.259 5 K HA 0.402 4.720 4.320 -0.002 0.000 0.252 5 K C -0.998 175.644 176.600 0.070 0.000 0.936 5 K CA -1.011 55.216 56.287 -0.100 0.000 0.810 5 K CB 2.090 34.543 32.500 -0.079 0.000 1.143 5 K HN 0.436 nan 8.250 nan 0.000 0.427 6 V N 0.146 120.158 119.914 0.163 0.000 2.715 6 V HA 0.549 4.668 4.120 -0.002 0.000 0.310 6 V C -0.937 175.195 176.094 0.062 0.000 1.054 6 V CA -1.143 61.233 62.300 0.126 0.000 0.928 6 V CB 1.534 33.444 31.823 0.144 0.000 1.007 6 V HN 0.584 nan 8.190 nan 0.000 0.437 7 L N 5.161 126.411 121.223 0.044 0.000 2.272 7 L HA 0.640 4.979 4.340 -0.002 0.000 0.284 7 L C -0.741 176.145 176.870 0.026 0.000 1.045 7 L CA 0.016 54.875 54.840 0.031 0.000 0.842 7 L CB 0.138 42.213 42.059 0.027 0.000 1.224 7 L HN 0.721 nan 8.230 nan 0.000 0.430 8 L N 3.888 125.126 121.223 0.025 0.000 2.346 8 L HA 0.576 4.915 4.340 -0.002 0.000 0.276 8 L C -0.098 176.788 176.870 0.027 0.000 1.006 8 L CA -0.591 54.262 54.840 0.022 0.000 0.817 8 L CB 2.145 44.214 42.059 0.015 0.000 1.272 8 L HN 0.390 nan 8.230 nan 0.000 0.421 9 T N 1.642 116.213 114.554 0.028 0.000 2.770 9 T HA 0.435 4.783 4.350 -0.002 0.000 0.297 9 T C 0.367 175.091 174.700 0.041 0.000 0.997 9 T CA -0.491 61.632 62.100 0.038 0.000 0.949 9 T CB 1.336 70.226 68.868 0.036 0.000 0.941 9 T HN 0.733 nan 8.240 nan 0.000 0.457 10 G N 2.145 110.977 108.800 0.053 0.000 2.476 10 G HA2 0.603 4.561 3.960 -0.002 0.000 0.286 10 G HA3 0.603 4.561 3.960 -0.002 0.000 0.286 10 G C -0.072 174.870 174.900 0.071 0.000 1.177 10 G CA -0.549 44.584 45.100 0.054 0.000 0.870 10 G HN 0.734 nan 8.290 nan 0.000 0.528 11 T N -2.527 112.063 114.554 0.060 0.000 2.906 11 T HA 0.731 5.080 4.350 -0.002 0.000 0.295 11 T C -0.547 174.193 174.700 0.066 0.000 1.061 11 T CA -0.742 61.396 62.100 0.064 0.000 1.000 11 T CB 2.038 70.926 68.868 0.034 0.000 1.103 11 T HN 1.100 nan 8.240 nan 0.000 0.486 12 S N 0.092 115.842 115.700 0.084 0.000 2.535 12 S HA 0.332 4.800 4.470 -0.002 0.000 0.272 12 S C -0.136 174.539 174.600 0.125 0.000 1.149 12 S CA -0.658 57.597 58.200 0.092 0.000 0.888 12 S CB 1.779 65.038 63.200 0.099 0.000 1.110 12 S HN 0.814 nan 8.310 nan 0.000 0.463 13 E N 1.524 121.777 120.200 0.088 0.000 2.502 13 E HA 0.052 4.401 4.350 -0.002 0.000 0.194 13 E C 0.636 177.372 176.600 0.225 0.000 1.062 13 E CA 0.273 56.734 56.400 0.102 0.000 0.867 13 E CB 0.294 30.013 29.700 0.032 0.000 0.888 13 E HN 0.485 nan 8.360 nan 0.000 0.510 14 E N -0.170 120.138 120.200 0.179 0.000 2.279 14 E HA 0.080 4.428 4.350 -0.002 0.000 0.199 14 E C 0.794 177.242 176.600 -0.252 0.000 0.893 14 E CA 0.607 57.020 56.400 0.022 0.000 0.978 14 E CB 0.649 30.342 29.700 -0.013 0.000 0.964 14 E HN 0.123 nan 8.360 nan 0.000 0.486 15 S N -1.371 114.174 115.700 -0.258 0.000 2.587 15 S HA 0.365 4.834 4.470 -0.002 0.000 0.269 15 S C 0.221 174.648 174.600 -0.289 0.000 1.154 15 S CA -0.723 57.165 58.200 -0.519 0.000 0.824 15 S CB -0.150 62.888 63.200 -0.270 0.000 1.118 15 S HN -0.010 nan 8.310 nan 0.000 0.462 16 F N 0.955 120.815 119.950 -0.150 0.000 2.171 16 F HA -0.061 4.470 4.527 0.006 0.000 0.300 16 F C 2.892 178.690 175.800 -0.004 0.000 1.090 16 F CA 1.534 59.525 58.000 -0.015 0.000 1.293 16 F CB -0.516 38.476 39.000 -0.014 0.000 1.013 16 F HN 0.645 nan 8.300 nan 0.000 0.486 17 T N -0.089 114.551 114.554 0.144 0.000 2.708 17 T HA -0.192 4.157 4.350 -0.002 0.000 0.266 17 T C 2.242 176.982 174.700 0.066 0.000 1.037 17 T CA 1.309 63.461 62.100 0.087 0.000 1.146 17 T CB -0.526 68.370 68.868 0.046 0.000 0.865 17 T HN 0.326 nan 8.240 nan 0.000 0.435 18 A N 1.168 124.012 122.820 0.040 0.000 1.969 18 A HA 0.245 4.564 4.320 -0.002 0.000 0.218 18 A C 2.575 180.197 177.584 0.062 0.000 1.169 18 A CA 1.634 53.693 52.037 0.037 0.000 0.635 18 A CB -0.880 18.130 19.000 0.016 0.000 0.810 18 A HN 0.497 nan 8.150 nan 0.000 0.445 19 A N -0.043 122.835 122.820 0.097 0.000 1.930 19 A HA 0.211 4.529 4.320 -0.002 0.000 0.217 19 A C 2.481 180.125 177.584 0.100 0.000 1.175 19 A CA 1.825 53.933 52.037 0.117 0.000 0.627 19 A CB -0.939 18.175 19.000 0.191 0.000 0.815 19 A HN 0.983 nan 8.150 nan 0.000 0.443 20 A N 0.116 122.999 122.820 0.104 0.000 1.908 20 A HA -0.212 4.106 4.320 -0.002 0.000 0.218 20 A C 1.795 179.413 177.584 0.058 0.000 1.181 20 A CA 1.941 54.026 52.037 0.079 0.000 0.627 20 A CB -0.624 18.422 19.000 0.078 0.000 0.818 20 A HN 0.444 nan 8.150 nan 0.000 0.445 21 D N -0.415 120.017 120.400 0.053 0.000 2.144 21 D HA -0.147 4.491 4.640 -0.002 0.000 0.199 21 D C 1.596 177.915 176.300 0.032 0.000 0.984 21 D CA 1.632 55.655 54.000 0.038 0.000 0.834 21 D CB -0.407 40.412 40.800 0.033 0.000 0.955 21 D HN 0.588 nan 8.370 nan 0.000 0.465 22 D N 0.194 120.616 120.400 0.037 0.000 2.117 22 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 22 D C 1.940 178.253 176.300 0.023 0.000 0.987 22 D CA 1.631 55.648 54.000 0.029 0.000 0.829 22 D CB -0.010 40.812 40.800 0.037 0.000 0.961 22 D HN 0.091 nan 8.370 nan 0.000 0.460 23 A N 0.084 122.922 122.820 0.030 0.000 1.877 23 A HA -0.103 4.215 4.320 -0.002 0.000 0.216 23 A C 2.420 180.010 177.584 0.009 0.000 1.186 23 A CA 1.302 53.351 52.037 0.021 0.000 0.620 23 A CB -0.822 18.196 19.000 0.030 0.000 0.822 23 A HN 0.383 nan 8.150 nan 0.000 0.443 24 I N -0.144 120.436 120.570 0.016 0.000 2.286 24 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 24 I C 1.871 177.987 176.117 -0.003 0.000 1.115 24 I CA 1.343 62.648 61.300 0.009 0.000 1.392 24 I CB -0.473 37.540 38.000 0.022 0.000 1.065 24 I HN 0.228 nan 8.210 nan 0.000 0.418 25 D N 0.627 121.028 120.400 0.002 0.000 2.104 25 D HA -0.226 4.413 4.640 -0.002 0.000 0.194 25 D C 2.216 178.507 176.300 -0.016 0.000 0.994 25 D CA 1.222 55.219 54.000 -0.004 0.000 0.830 25 D CB -0.249 40.552 40.800 0.002 0.000 0.959 25 D HN 0.084 nan 8.370 nan 0.000 0.452 26 R N 1.017 121.508 120.500 -0.016 0.000 2.081 26 R HA -0.023 4.315 4.340 -0.002 0.000 0.235 26 R C 1.988 178.258 176.300 -0.051 0.000 1.131 26 R CA 1.742 57.825 56.100 -0.028 0.000 0.960 26 R CB -0.864 29.425 30.300 -0.020 0.000 0.856 26 R HN 0.103 nan 8.270 nan 0.000 0.436 27 A N 0.613 123.399 122.820 -0.057 0.000 1.908 27 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 27 A C 1.974 179.489 177.584 -0.115 0.000 1.181 27 A CA 1.843 53.819 52.037 -0.102 0.000 0.627 27 A CB -0.546 18.403 19.000 -0.084 0.000 0.818 27 A HN 0.549 nan 8.150 nan 0.000 0.445 28 E N -0.413 119.746 120.200 -0.069 0.000 2.274 28 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 28 E C 1.043 177.608 176.600 -0.058 0.000 0.996 28 E CA 0.737 57.102 56.400 -0.058 0.000 0.840 28 E CB -0.132 29.552 29.700 -0.027 0.000 0.772 28 E HN 0.519 nan 8.360 nan 0.000 0.491 29 D N -0.134 120.233 120.400 -0.055 0.000 2.219 29 D HA -0.099 4.540 4.640 -0.002 0.000 0.205 29 D C 1.888 178.151 176.300 -0.063 0.000 0.970 29 D CA 1.648 55.620 54.000 -0.048 0.000 0.851 29 D CB 0.085 40.862 40.800 -0.040 0.000 0.943 29 D HN 0.298 nan 8.370 nan 0.000 0.488 30 T N -3.318 111.180 114.554 -0.093 0.000 2.975 30 T HA 0.307 4.656 4.350 -0.002 0.000 0.261 30 T C 0.676 175.281 174.700 -0.159 0.000 0.984 30 T CA -0.295 61.739 62.100 -0.109 0.000 0.911 30 T CB 0.494 69.297 68.868 -0.109 0.000 1.127 30 T HN -0.098 nan 8.240 nan 0.000 0.514 31 L N 1.421 122.523 121.223 -0.202 0.000 2.381 31 L HA 0.683 5.022 4.340 -0.002 0.000 0.268 31 L C -1.172 175.598 176.870 -0.166 0.000 0.997 31 L CA -1.113 53.552 54.840 -0.291 0.000 0.818 31 L CB 2.087 43.781 42.059 -0.610 0.000 1.310 31 L HN -0.035 nan 8.230 nan 0.000 0.416 32 D N 1.317 121.653 120.400 -0.107 0.000 2.253 32 D HA 0.290 4.929 4.640 -0.002 0.000 0.249 32 D C -0.190 176.135 176.300 0.041 0.000 1.049 32 D CA 0.083 54.070 54.000 -0.022 0.000 0.929 32 D CB 0.568 41.371 40.800 0.005 0.000 1.176 32 D HN 0.476 nan 8.370 nan 0.000 0.437 33 N N 0.068 118.806 118.700 0.063 0.000 2.758 33 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 33 N C -0.964 174.638 175.510 0.154 0.000 1.076 33 N CA 0.157 53.275 53.050 0.112 0.000 0.696 33 N CB -1.583 36.984 38.487 0.133 0.000 0.979 33 N HN 0.107 nan 8.380 nan 0.000 0.550 34 V N 1.039 121.011 119.914 0.097 0.000 2.529 34 V HA 0.081 4.200 4.120 -0.002 0.000 0.292 34 V C 1.803 177.949 176.094 0.086 0.000 1.028 34 V CA 0.398 62.751 62.300 0.088 0.000 1.074 34 V CB 1.427 33.264 31.823 0.023 0.000 0.958 34 V HN 0.311 nan 8.190 nan 0.000 0.481 35 V N 1.801 121.748 119.914 0.055 0.000 3.359 35 V HA 0.479 4.598 4.120 -0.002 0.000 0.245 35 V C 0.087 176.338 176.094 0.262 0.000 1.247 35 V CA 0.231 62.621 62.300 0.151 0.000 1.145 35 V CB -0.001 31.972 31.823 0.250 0.000 0.906 35 V HN 0.898 nan 8.190 nan 0.000 0.464 36 W N -1.085 120.217 121.300 0.003 0.000 2.982 36 W HA 0.854 5.510 4.660 -0.007 0.000 0.344 36 W C -1.284 175.234 176.519 -0.002 0.000 1.215 36 W CA -0.924 56.409 57.345 -0.020 0.000 1.182 36 W CB 0.659 30.077 29.460 -0.070 0.000 1.437 36 W HN 0.141 nan 8.180 nan 0.000 0.570 37 A N 1.079 124.062 122.820 0.273 0.000 2.449 37 A HA 0.763 5.081 4.320 -0.002 0.000 0.302 37 A C -1.434 176.306 177.584 0.261 0.000 1.048 37 A CA -0.917 51.215 52.037 0.159 0.000 0.708 37 A CB 1.763 20.814 19.000 0.085 0.000 1.274 37 A HN 0.614 nan 8.150 nan 0.000 0.410 38 E N 1.101 121.422 120.200 0.202 0.000 2.176 38 E HA 0.457 4.805 4.350 -0.002 0.000 0.267 38 E C -0.990 175.659 176.600 0.081 0.000 0.893 38 E CA -0.833 55.658 56.400 0.152 0.000 0.761 38 E CB 2.273 32.076 29.700 0.172 0.000 1.133 38 E HN 0.383 nan 8.360 nan 0.000 0.409 39 V N 3.586 123.532 119.914 0.053 0.000 2.508 39 V HA -0.010 4.109 4.120 -0.002 0.000 0.281 39 V C 1.079 177.181 176.094 0.013 0.000 1.041 39 V CA 0.157 62.472 62.300 0.025 0.000 1.016 39 V CB 0.971 32.795 31.823 0.002 0.000 0.984 39 V HN 0.705 nan 8.190 nan 0.000 0.478 40 V N -0.288 119.632 119.914 0.010 0.000 3.612 40 V HA 0.541 4.660 4.120 -0.002 0.000 0.268 40 V C 0.189 176.276 176.094 -0.011 0.000 1.365 40 V CA 0.277 62.580 62.300 0.004 0.000 1.044 40 V CB 0.616 32.449 31.823 0.016 0.000 0.820 40 V HN 0.758 nan 8.190 nan 0.000 0.444 41 D N -0.464 119.924 120.400 -0.020 0.000 2.685 41 D HA 0.504 5.143 4.640 -0.002 0.000 0.236 41 D C -1.455 174.811 176.300 -0.057 0.000 1.233 41 D CA -0.233 53.746 54.000 -0.035 0.000 0.760 41 D CB 2.460 43.254 40.800 -0.010 0.000 1.410 41 D HN 0.377 nan 8.370 nan 0.000 0.439 42 Q N -0.056 119.681 119.800 -0.104 0.000 2.389 42 Q HA 0.777 5.115 4.340 -0.002 0.000 0.277 42 Q C -0.558 175.417 176.000 -0.042 0.000 1.082 42 Q CA -1.060 54.650 55.803 -0.156 0.000 0.810 42 Q CB 3.070 31.455 28.738 -0.589 0.000 1.374 42 Q HN 0.512 nan 8.270 nan 0.000 0.422 43 G N -0.124 108.772 108.800 0.160 0.000 2.645 43 G HA2 0.646 4.604 3.960 -0.002 0.000 0.292 43 G HA3 0.646 4.604 3.960 -0.002 0.000 0.292 43 G C -1.737 173.354 174.900 0.318 0.000 1.415 43 G CA -0.481 44.740 45.100 0.202 0.000 0.785 43 G HN 0.341 nan 8.290 nan 0.000 0.483 44 V N 0.370 120.388 119.914 0.172 0.000 2.569 44 V HA 0.516 4.635 4.120 -0.002 0.000 0.301 44 V C -0.699 175.379 176.094 -0.027 0.000 1.044 44 V CA -0.749 61.573 62.300 0.038 0.000 0.874 44 V CB 1.537 33.374 31.823 0.024 0.000 1.002 44 V HN 0.853 nan 8.190 nan 0.000 0.424 45 E N 3.401 123.553 120.200 -0.081 0.000 2.259 45 E HA 0.585 4.934 4.350 -0.002 0.000 0.281 45 E C -0.185 176.356 176.600 -0.098 0.000 1.027 45 E CA 0.116 56.477 56.400 -0.066 0.000 0.838 45 E CB 1.319 30.986 29.700 -0.056 0.000 1.066 45 E HN 0.576 nan 8.360 nan 0.000 0.401 46 I N 2.427 122.959 120.570 -0.064 0.000 3.746 46 I HA 0.244 4.413 4.170 -0.002 0.000 0.262 46 I C 1.815 177.906 176.117 -0.044 0.000 1.153 46 I CA 0.241 61.504 61.300 -0.063 0.000 1.395 46 I CB -0.191 37.782 38.000 -0.045 0.000 1.589 46 I HN 0.655 nan 8.210 nan 0.000 0.441 47 G N 0.770 109.552 108.800 -0.030 0.000 2.422 47 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.218 47 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.218 47 G C 1.559 176.446 174.900 -0.022 0.000 1.140 47 G CA 0.900 45.987 45.100 -0.022 0.000 0.775 47 G HN 0.428 nan 8.290 nan 0.000 0.545 48 A N -0.382 122.424 122.820 -0.025 0.000 2.218 48 A HA 0.540 4.859 4.320 -0.002 0.000 0.209 48 A C 0.912 178.480 177.584 -0.026 0.000 1.168 48 A CA 0.867 52.891 52.037 -0.022 0.000 0.804 48 A CB -0.140 18.849 19.000 -0.018 0.000 0.834 48 A HN 0.743 nan 8.150 nan 0.000 0.482 49 V N -4.359 115.533 119.914 -0.036 0.000 2.960 49 V HA 0.471 4.590 4.120 -0.002 0.000 0.315 49 V C 0.526 176.597 176.094 -0.039 0.000 1.087 49 V CA -0.678 61.598 62.300 -0.040 0.000 0.982 49 V CB 1.486 33.275 31.823 -0.057 0.000 1.039 49 V HN 0.324 nan 8.190 nan 0.000 0.437 50 E N 0.398 120.577 120.200 -0.034 0.000 2.072 50 E HA 0.036 4.385 4.350 -0.002 0.000 0.190 50 E C 0.425 177.003 176.600 -0.037 0.000 0.982 50 E CA 0.995 57.377 56.400 -0.029 0.000 0.803 50 E CB 0.336 30.023 29.700 -0.022 0.000 0.755 50 E HN 0.785 nan 8.360 nan 0.000 0.453 51 E N 0.871 121.042 120.200 -0.047 0.000 2.195 51 E HA 0.253 4.601 4.350 -0.002 0.000 0.271 51 E C -0.695 175.839 176.600 -0.111 0.000 0.923 51 E CA -0.612 55.752 56.400 -0.060 0.000 0.790 51 E CB 1.449 31.123 29.700 -0.042 0.000 1.155 51 E HN -0.020 nan 8.360 nan 0.000 0.402 52 R N 0.832 121.242 120.500 -0.150 0.000 2.566 52 R HA 0.019 4.358 4.340 -0.002 0.000 0.273 52 R C -0.418 175.619 176.300 -0.438 0.000 0.981 52 R CA 0.878 56.804 56.100 -0.290 0.000 1.091 52 R CB 0.298 30.384 30.300 -0.356 0.000 0.924 52 R HN 0.294 nan 8.270 nan 0.000 0.411 53 T N 4.169 118.455 114.554 -0.448 0.000 2.815 53 T HA 0.263 4.611 4.350 -0.002 0.000 0.289 53 T C -0.898 173.524 174.700 -0.464 0.000 1.000 53 T CA -0.592 61.278 62.100 -0.383 0.000 0.958 53 T CB 0.382 69.154 68.868 -0.161 0.000 0.944 53 T HN 0.276 nan 8.240 nan 0.000 0.442 54 Y N 2.242 122.498 120.300 -0.073 0.000 2.359 54 Y HA 0.388 4.936 4.550 -0.004 0.000 0.330 54 Y C 1.147 177.088 175.900 0.070 0.000 1.143 54 Y CA -0.494 57.559 58.100 -0.078 0.000 1.318 54 Y CB 0.644 38.877 38.460 -0.377 0.000 1.234 54 Y HN 0.425 nan 8.280 nan 0.000 0.522 55 Q N 1.543 121.535 119.800 0.321 0.000 2.347 55 Q HA 0.537 4.876 4.340 -0.002 0.000 0.271 55 Q C -1.236 174.935 176.000 0.284 0.000 1.064 55 Q CA -0.891 55.050 55.803 0.230 0.000 0.800 55 Q CB 2.603 31.422 28.738 0.135 0.000 1.304 55 Q HN 0.605 nan 8.270 nan 0.000 0.438 56 T N 1.534 116.206 114.554 0.197 0.000 2.881 56 T HA 0.239 4.588 4.350 -0.002 0.000 0.291 56 T C -1.126 173.623 174.700 0.081 0.000 0.990 56 T CA -0.594 61.590 62.100 0.139 0.000 0.976 56 T CB 1.408 70.372 68.868 0.160 0.000 0.970 56 T HN 0.499 nan 8.240 nan 0.000 0.438 57 E N 2.925 123.155 120.200 0.050 0.000 2.197 57 E HA 0.573 4.922 4.350 -0.002 0.000 0.281 57 E C -0.690 175.930 176.600 0.033 0.000 0.995 57 E CA -0.769 55.654 56.400 0.038 0.000 0.808 57 E CB 0.793 30.510 29.700 0.028 0.000 1.093 57 E HN 0.502 nan 8.360 nan 0.000 0.394 58 V N 1.444 121.379 119.914 0.036 0.000 2.789 58 V HA 0.419 4.537 4.120 -0.002 0.000 0.311 58 V C -0.653 175.461 176.094 0.033 0.000 1.073 58 V CA -1.197 61.126 62.300 0.038 0.000 0.921 58 V CB 1.811 33.660 31.823 0.044 0.000 1.009 58 V HN 0.597 nan 8.190 nan 0.000 0.426 59 Q N 2.178 122.001 119.800 0.037 0.000 2.314 59 Q HA 0.480 4.819 4.340 -0.002 0.000 0.257 59 Q C -0.711 175.282 176.000 -0.012 0.000 0.975 59 Q CA -0.203 55.613 55.803 0.022 0.000 0.933 59 Q CB 1.883 30.642 28.738 0.034 0.000 1.195 59 Q HN 0.741 nan 8.270 nan 0.000 0.426 60 V N 2.271 122.174 119.914 -0.018 0.000 2.350 60 V HA 0.468 4.587 4.120 -0.002 0.000 0.276 60 V C 0.122 176.155 176.094 -0.101 0.000 1.028 60 V CA -0.741 61.526 62.300 -0.055 0.000 0.860 60 V CB 1.204 33.028 31.823 0.003 0.000 0.990 60 V HN 0.772 nan 8.190 nan 0.000 0.453 61 A N 6.308 128.869 122.820 -0.432 0.000 2.309 61 A HA 0.922 5.241 4.320 -0.002 0.000 0.298 61 A C -0.645 176.747 177.584 -0.320 0.000 1.165 61 A CA -0.355 51.264 52.037 -0.696 0.000 0.821 61 A CB 0.389 18.207 19.000 -1.970 0.000 1.102 61 A HN 0.922 nan 8.150 nan 0.000 0.500 62 F N -0.293 119.504 119.950 -0.256 0.000 2.588 62 F HA 0.697 5.223 4.527 -0.002 0.000 0.310 62 F C -0.372 175.471 175.800 0.072 0.000 1.082 62 F CA -0.990 56.963 58.000 -0.078 0.000 0.929 62 F CB 1.496 40.459 39.000 -0.062 0.000 1.254 62 F HN 0.568 nan 8.300 nan 0.000 0.455 63 E N 3.043 123.377 120.200 0.223 0.000 2.229 63 E HA 0.398 4.747 4.350 -0.002 0.000 0.283 63 E C -1.013 175.592 176.600 0.009 0.000 1.030 63 E CA -0.575 55.854 56.400 0.049 0.000 0.836 63 E CB 0.975 30.717 29.700 0.070 0.000 1.068 63 E HN 0.696 nan 8.360 nan 0.000 0.401 64 L N 4.382 125.531 121.223 -0.123 0.000 2.395 64 L HA 0.284 4.623 4.340 -0.002 0.000 0.269 64 L C 0.111 176.953 176.870 -0.046 0.000 1.133 64 L CA -0.131 54.680 54.840 -0.048 0.000 0.812 64 L CB 0.559 42.559 42.059 -0.099 0.000 1.125 64 L HN 0.832 nan 8.230 nan 0.000 0.452 65 D N 0.000 120.399 120.400 -0.002 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 65 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 65 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683